REMARK Name = BDB058368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.586 0.559 0.404 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.263 0.154 -0.201 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.029 0.608 0.683 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.567 -0.140 -0.510 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.892 -0.833 -1.471 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.863 -0.299 -1.003 0.00 0.00 +0.169 C BRANCH 6 9 ATOM 7 N LIG 1 3.206 -0.886 -0.550 0.00 0.00 -0.301 N ATOM 8 H LIG 1 3.208 -1.268 -1.495 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 2.112 -0.186 -0.112 0.00 0.00 +0.235 C ATOM 10 O LIG 1 2.106 0.478 0.924 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.527 -0.752 0.068 0.00 0.00 +0.182 C BRANCH 11 12 ATOM 12 C LIG 1 5.540 -1.457 -0.851 0.00 0.00 +0.327 C ATOM 13 O LIG 1 5.300 -1.742 -2.021 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 7.691 -2.352 -1.026 0.00 0.00 +0.280 C ATOM 15 O LIG 1 6.730 -1.664 -0.224 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 4.567 -1.212 1.541 0.00 0.00 +0.045 C BRANCH 16 17 ATOM 17 C LIG 1 3.903 -2.555 1.839 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 4.666 -3.712 1.258 0.00 0.00 +0.305 C ATOM 19 O LIG 1 4.383 -4.250 0.200 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 5.732 -4.082 2.000 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 5.851 -3.557 2.815 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 22 ATOM 22 C LIG 1 0.984 0.505 -2.292 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 1.570 1.870 -2.059 0.00 0.00 +0.307 C ATOM 24 O LIG 1 2.759 2.113 -2.212 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 0.688 2.809 -1.665 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 -0.249 2.524 -1.535 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -3.544 1.237 -0.466 0.00 0.00 -0.299 N ATOM 28 H LIG 1 -4.294 0.679 -0.855 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -3.114 2.290 -1.247 0.00 0.00 +0.261 C ATOM 30 O LIG 1 -1.955 2.704 -1.202 0.00 0.00 -0.269 OA BRANCH 29 31 ATOM 31 C LIG 1 -4.094 2.828 -2.159 0.00 0.00 +0.103 A ATOM 32 N LIG 1 -3.775 3.824 -3.058 0.00 0.00 -0.351 N ATOM 33 H LIG 1 -2.854 4.237 -3.136 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -4.865 4.176 -3.817 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -5.930 3.386 -3.388 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -7.186 3.548 -4.002 0.00 0.00 +0.048 A ATOM 37 C LIG 1 -7.314 4.493 -5.020 0.00 0.00 +0.124 A ATOM 38 C LIG 1 -6.241 5.271 -5.436 0.00 0.00 +0.040 A ATOM 39 F LIG 1 -8.506 4.654 -5.611 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -4.986 5.127 -4.838 0.00 0.00 +0.029 A ATOM 41 C LIG 1 -5.438 2.550 -2.347 0.00 0.00 +0.041 A ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 42 ATOM 42 C LIG 1 -3.256 -0.461 1.331 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -2.259 -1.195 2.199 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -1.631 -0.549 3.275 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -0.645 -1.201 4.036 0.00 0.00 -0.018 A ATOM 46 C LIG 1 -0.290 -2.532 3.719 0.00 0.00 -0.018 A ATOM 47 C LIG 1 0.695 -3.183 4.480 0.00 0.00 +0.008 A ATOM 48 C LIG 1 1.325 -2.530 5.539 0.00 0.00 +0.001 A ATOM 49 C LIG 1 0.979 -1.218 5.850 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -0.929 -3.175 2.650 0.00 0.00 +0.009 A ATOM 51 C LIG 1 0.001 -0.558 5.104 0.00 0.00 +0.008 A ATOM 52 C LIG 1 -1.901 -2.513 1.897 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17